GENERAL INFO

Title: 000071778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1547.80092630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4182 2.9735 -3.6172 5.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4181 -155.2551 -150.1467 -11.0715 17.1320 1.7009

JOB |

Energies

Energy Value Units
SCF Done: -1547.80090493 Eh
Zero-point correction 0.304812 Eh
Thermal correction to Energy 0.327508 Eh
Thermal correction to Enthalpy 0.328452 Eh
Thermal correction to Gibbs Free Energy 0.247508 Eh
Sum of electronic and zero-point Energies -1547.496093 Eh
Sum of electronic and thermal Energies -1547.473397 Eh
Sum of electronic and thermal Enthalpies -1547.472453 Eh
Sum of electronic and thermal Free Energies -1547.553397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5244 -3.2544 -3.2876 5.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8966 -156.1486 -149.7330 -14.7513 -16.4588 -1.4557

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